CAS RN: 1261825-62-0
1-(difluoromethoxy)-3-iodo-2-methylbenzene
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1261825-62-0
- Purity/Analytical Methods: >99.0%
1261825-62-0 / 1-(difluoromethoxy)-3-iodo-2-methylbenzene
Basic Information
CAS
1261825-62-0
Multi CAS
No
Molecular Formula
C8H7F2IO
Molecular Weight
284.040000
Exact Mass
283.950970
SMILES
CC1=C(C=CC=C1I)OC(F)F
InChI
InChI=1S/C8H7F2IO/c1-5-6(11)3-2-4-7(5)12-8(9)10/h2-4,8H,1H3
InChIKey
DSFNOBUWIAEDOU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
50.53
TPSA
9.23
LogP / Solubility
WLOGP
3.2
MLOGP
2.83
XLogP3
3.9
Consensus LogP
3.31
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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